CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
18,458,116 | O=c1[nH]c(=O)n(C2COC(CO)O2)cc1-c1ccc(Br)o1 |
171,345,169 | O=c1[nH]c2nonc2cc1Nc1cc(F)cc(C(F)(F)F)c1 |
158,004,222 | C.C.CC(C)C(CCC(N)=O)C(C)C.CC(C)C(CCC(N)=O)C(C)C |
140,846,109 | CN=[S@]1(=O)C[C@@](C)(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)N=C(NC(=O)OC(C)(C)C)C12CCCC2 |
92,260,572 | COC(=O)[C@@](Nc1cccc(C)c1C)(c1cc(C)c(O)c(C)c1)C(F)(F)F |
126,048,425 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c(I)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 |
154,494,364 | CN(C)CCOCCNC(=O)O |
164,571,969 | CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCCN4CC5CC4CN5C)ccc23)cc1 |
47,063,362 | Cc1ccc2nc(C)cc(C(=O)N(Cc3ccccn3)C(C)C)c2c1 |
142,646,627 | COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)N(C)C(=O)c3ccc(C(N)=O)cc3)nc2)ccc1NC(=O)Nc1ccccc1C |
51,502,682 | CCOc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@]1(C)CCCO1)CC3 |
7,014,048 | COc1ccc([C@@H]2CC(=O)C3=C(C2)OC(N)=C(C#N)[C@@H]3c2ccc(C)cc2)cc1 |
137,087,710 | O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)cncc5[nH]4)c3c2)c1)C1CC1 |
20,138,555 | CC1CCN(C(=O)CN2CCN(C(=O)c3ccc(OC(=O)c4ccc(N=C(N)N)cc4)cc3)CC2)CC1 |
144,066,493 | C=C1c2cc(F)c(N3CCC(C(C)NCCF)C3)c(OC)c2N(C2CC2)c2sc(C#N)c(O)c21 |
140,307,142 | CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCOCCOCCN(CCCN)C(=O)CCSCC(N)=O)C(=O)C(OC(=O)C(F)(F)F)N1C(=O)C=CC1=O |
51,929,666 | C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)c3cc(=O)c4ccccc4o3)n2)C1 |
139,835,875 | C=C[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CCCCCCCC[N+](C)(C)C |
171,084,813 | CCOc1ncccc1-n1nc2c(c1C)Nc1ncc3c(Cl)nn(c3n1)CCCO2 |
169,654,856 | C1=CCCC(c2ccc(-c3nc(-c4ccc5c(c4)sc4cccc(-c6cccc(C7=CCCC=C7)c6)c45)nc(C4C=CC=CC4)n3)cc2)=C1 |
69,142,386 | CCOc1cc(OC)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1OC(=O)O |
92,754,276 | C[C@@H](Br)Oc1c(Cl)cc(Cl)cc1Cl |
157,346,467 | CC(C)Cc1cc(-c2ccc3c(c2)oc2ccccc23)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2ccc3c(c2)sc2ccccc23)ncc1[Si](C)(C)C.CC(C)Cc1cc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)ncc1[Si](C)(C)C.CCn1c2ccccc2c2ccc(-c3cc(CC(C)C)c([Si](C)(C)C)cn3)cc21.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccccn2)cc1 |
26,833,150 | COc1cc(C)c(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)cc1OC |
2,649,522 | CNC(=O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1 |
49,932,199 | Fc1ccc(COc2ccc(Cl)cc2CNc2ccc(Cl)cc2Cl)cc1 |
100,820,621 | COc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)CC3)cc1 |
67,381,200 | C[C@@H]1CN(C[C@@H](C(=O)N2CCN(c3ncnc4c3[C@H](C)C[C@H]4O)CC2)c2ccc(Cl)cc2)C[C@@H](C)N1 |
169,262,030 | O=C(NCc1cccc[n+]1[O-])c1cccc(-c2cc(F)c(F)c(F)c2)c1 |
40,786,946 | C=CC[C@@](C)(O)C(F)(F)F |
138,400,508 | O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].[Tm+3] |
25,223,569 | CCCOc1cccc(-c2ccc(C=O)cc2)c1 |
140,872,923 | CC/C(B1OC(C)(C)C(C)(C)O1)=C(/c1ccc(C=O)cc1)c1ccc2c(cnn2C2CCCCO2)c1 |
166,897,317 | COC(=O)[C@@H]1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N1c2cc(CC(C)(C)C)ccc2NC(=O)c2ccccc21 |
129,827,784 | c1cc2c3c(cccc3c1)PC2 |
29,712,555 | O=C(NC1CC1)[C@@H](Nc1cccc(CO)c1)c1ccccc1 |
71,327,942 | C=COCCn1cc(C)c(=O)[nH]c1=O |
125,840,132 | O=C(CCSc1ccccc1)N/N=C\c1cccc(OC2CSC2)c1 |
124,265,781 | Cc1c(Nc2cc(-c3ccccn3)nc(NCCN(C)C)n2)cccc1[N+](=O)[O-] |
140,341,866 | C/C=C/C(=O)ONCC |
89,034,125 | O=C(NO)c1cc(NC(=O)c2ccccc2O)nc(-c2ccc(-c3cccnc3)cc2)c1 |
125,522,718 | CCN1CC[C@@H](NC(=O)N(C)Cc2ccc(-c3ccccc3)cc2)C1 |
160,680,589 | CC(C)COc1ncc(C(C)C)cc1OC(F)(F)F.CC(C)COc1ncc(C(C)C)nc1C1CC1.CC(C)c1ccc(-c2nccs2)cc1.CC(C)c1ccc2c(c1)CCC2=O.CC(C)c1ccc2c(c1)OC(C)(C)C2.CC(C)c1ccc2ccncc2c1.CC(C)c1ccc2ncccc2c1.CC(C)c1cccc2ccncc12.CC(C)c1cccc2cnccc12.CC(C)c1cccc2ncccc12.CC1=Cc2cc(C(C)C)ccc2C1.COc1ccc(F)c(C(C)C)c1.Cc1nc2cc(C)c(C(C)C)cc2s1.[C-]#[N+]c1c(C)cc... |
1,299,572 | COC(=O)c1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2CCc2ccc(F)cc2)cc1 |
68,211,481 | Cc1nc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c2n1C1CCCOC1 |
98,773,743 | c1ccc(-c2nccc(N3CCS[C@@H]4CCCC[C@H]43)n2)cc1 |
135,513,622 | CCCCCC(=O)N1CCN(CC/N=C/C2=C(O)CC(c3ccc(OC)cc3)CC2=O)CC1 |
90,068,159 | COc1nc(-c2cc(F)ccc2[C@@H]2NC(=O)c3c(C)nc(N)nc3C2(F)F)cnc1N |
158,451,419 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)cc4c5ccccc5c5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5c6oc7ccccc7c6ccc54)cc4c5ccccc5c5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6c(cc54)oc4ccccc46)cc4c5ccccc5c5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5c... |
58,877,682 | CN(C)C1CCCN(CC(C)(C)C)C1 |
16,190,808 | O=C(NC1CC1)C1CCN(C2CCN(C(=O)CSc3ccccc3)CC2)CC1 |
145,027,337 | C=C/C=C\C(=C)C(=C)/C=C\C(=C)OC.C=C/C=C\C(=C)OC |
128,497,469 | CN1CCC2(CCN(C(=O)c3ccccc3)C2)C1 |
98,102,291 | CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\C(=O)O/C=C1\C(=O)[C@]2(C)CC[C@@H]1C2(C)C |
146,407,076 | CN1CCC(c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)CC1 |
161,668,109 | CN(C)c1ccccc1N(C)c1ccccc1N(C)C.CN(C)c1ccccc1N(C)c1ccccc1N(C)C.CN(C)c1ccccc1N(C)c1ccccc1N(C)C.CN(C)c1ccccc1N(C)c1ccccc1N(C)C.CN(C)c1ccccc1N(c1ccccc1)c1ccccc1N(C)C.CN(C)c1ccccc1N(c1ccccc1)c1ccccc1N(C)C.Cc1cc(C)c([NH])c(C)c1.Cc1cc(C)c([NH])c(C)c1.[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[NH]c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.[N... |
140,912,194 | CN(Cc1cc(F)cc(F)c1F)C(=O)C1C2CC3CC(C2)CC1C3 |
24,614,436 | O=C(NCc1ccccc1OC(F)F)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 |
169,220,118 | N#Cc1ccc(N2CCN(C(=O)c3cccc(Cc4n[nH]c(=O)c5ccc(O)cc45)c3)CC2)nc1 |
71,441,219 | C(=N/c1ccc(Nc2ccccc2)cc1)\Oc1ccsc1 |
117,738,043 | CCN(CCN(C)C)C(=O)CNCc1nccc(C(=O)O)c1C(C)CCN(C)C(=O)C(F)(F)F |
2,317,355 | COc1ccc2nc(NC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)sc2c1 |
154,183,506 | C#CC(CC)(CC)NC(=O)Oc1cccc(NC(=O)OCC)c1 |
100,597,868 | O=C(Cc1ccc(-c2csc(-c3ccncc3)n2)cc1)N1CCC(Cc2ccccc2)CC1 |
90,099,180 | c1cc(-c2nc(N3CCNC(C4CC4)C3)c3c(C4CC4)cncc3n2)c2cc[nH]c2n1 |
143,654,234 | C=C(C)/C=C\c1c(C)ccc(C)c1O[C@H](CC)CN(C)CCC(C)C |
1,714,567 | CCCc1oc2cc(OC(C)C)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCCCO2 |
155,219,807 | CC(=O)c1c(C)c2cnc(N[C@@H]3CCOC[C@H]3O)nc2n(C2CCN(C)C2)c1=O |
92,592,308 | CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)Cc2cccc(C)c2)C1 |
163,675,514 | CNC(=O)CCCC(=O)NC(C(=O)NCCCCCC(=O)NC(CS)C(N)=O)[C@@H](C)c1ccc(O)cc1 |
5,733,222 | COc1ccc(/C(N)=N\OC(=O)c2ccc(C)c(Cl)c2)cc1 |
40,123,147 | O=C1Nc2ccccc2/C1=C\c1ccc(Cl)s1 |
59,563,215 | N#Cc1ccc(OP(=O)([O-])CNS(=O)(=O)c2cc3cc(OCC[n+]4ccccc4)ccc3s2)cc1C(F)(F)F |
87,698,272 | CCCCOC(=O)NC(CCC(=O)OCC(C)C)N(C)C |
68,034,320 | CCC(C)CC(C)(C)C(=O)OCc1ccccc1 |
5,962,694 | CC(C)(C)c1ccc(OCCOc2ccc(/C=C3\SC(=S)N(c4ccccc4)C3=O)cc2)cc1 |
88,480,473 | [H]/N=C(\CCCC)CCOc1ccc(C2c3cc(OCC)ccc3-c3ccc4ccccc4c32)cc1 |
67,422,105 | CCOC(=O)C(C)(N)C1CCc2cc(OC)ccc2C1 |
156,628,358 | C=C(C)C(=O)NC1CCC(OC(=O)/C=C/c2ccc(OCCCCCC)cc2)CC1 |
142,630,702 | CC(C)[Si](OCCOCCOc1ccccc1)(C(C)C)C(C)C |
219,988 | O=[N+]([O-])c1cccc2c(Br)cccc12 |
9,831,319 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@@H](C)[C@@H](O)[C@@H](N2CCO[C@H](OC)C2)C1 |
158,711,873 | CCOC(=O)/C=C/c1ncc(C)nc1N.Cc1cnc2c(n1)CC(=O)C=C2 |
163,630,198 | OC/C(S)=C/c1cc(CCc2ccccc2)cs1 |
20,768,477 | c1ccc(CCSCC(CSSCC(CSCCc2ccccc2)Sc2ccccc2)Sc2ccccc2)cc1 |
134,167,141 | CCCOP(=S)(N[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)CCC(C)=O)OC[C@H]1O[C@@H](n2cnc3c(/N=C\N(C)C)ncnc32)C[C@@H]1NC |
130,352,444 | COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N4CC[C@H](C)C4)cc23)CC1 |
86,723,197 | O=C1CCNC[C@H]2C[C@@H](Oc3cnc(C4CC4)cn3)CN12 |
70,316,106 | CCCN(C)C(=O)c1cnc2c(c1)nc(NC(=O)c1cccc(N)c1)n2CCCOC |
53,419,948 | CC(C)(C)OC(=O)C(C#N)c1nccnc1Cl |
156,690,148 | COC(=O)NC(C(=O)NC(Cc1ccc(-c2cnn(C(F)F)c2)cc1)C(O)CN(Cc1c(F)cc(-c2ccn(C(F)F)n2)cc1F)NC(=O)CC(C)(C)C)C(C)(C)C(F)(F)F |
168,839,715 | CC(C)(C)c1ccc2c(c1)C(C)(C)c1ccc(-c3ccc(N(c4ccc(-c5cccc6oc7ccccc7c56)cc4)c4cccc5c4C(C)(C)c4ccccc4-5)cc3)cc1-2 |
3,166,913 | Cc1ccc(NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2-c2ccc(C)cc2)cc1 |
67,262,025 | COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)CNC(=O)C(N)C(C)C)ccc3F)CC2)c2c(C(=O)N3CCOCC3)cccc21 |
153,628,054 | O=C(O)c1c(OC2CN(Cc3ncn[nH]3)C2)ccc(CCB(O)O)c1O |
10,271,739 | Cn1nc(C(F)(F)F)cc1Oc1cccc(-c2cc(C(F)(F)F)nn2C)n1 |
161,666,254 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4S(N)(=O)=O)ncnc32)C(O)C1O.CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4S(N)(=O)=O)ncnc32)C2OC(C)(C)OC21 |
142,627,524 | [CH].[CH]1C=CC=C1.[Sm] |
99,647,821 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(C)C |
118,129,090 | COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1 |
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